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CsMgFeNi2Ge3(O5F)2

Alexandria ALEX

Alex-ID: agm010260370 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsMgFeNi2Ge3(O5F)2
Alex-ID
agm010260370
Elements
7
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
300.29
ų
Cell a
5.5161
Å
Cell b
5.5215
Å
Cell c
11.5274
Å
α angle
94.81
°
β angle
94.24
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgFeNi2Ge3(O5F)2
Cs
1.00 · 5.0%
Mg
1.00 · 5.0%
Fe
1.00 · 5.0%
Ni
2.00 · 10.0%
Ge
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-2.1388
eV/atom
Corrected total energy
-131.5319
eV
Raw total energy
-117.4480
eV

Electronic Structure

Indirect band gap
2.2619
eV
Direct band gap
2.2619
eV
DOS at Fermi level
0.0000
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

CsFeGe3O8 Cs2Fe2Ge3O10 Ni2GeO4 MgF2

Computed at

2025-03-05 08:37:20

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010260370).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010260370
data_agm010260370
_cell_length_a     5.51613
_cell_length_b     5.52147
_cell_length_c     11.52737
_cell_angle_alpha  94.80680
_cell_angle_beta   94.23733
_cell_angle_gamma  119.98564
_cell_volume       300.28982
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.50002 0.49686 0.98870 1.00000
  Mg1 Mg 0.67044 0.33596 0.50773 1.00000
  Fe1 Fe 0.75211 0.08094 0.75205 1.00000
  Ni1 Ni 0.99287 0.99524 0.50373 1.00000
  Ni2 Ni 0.33450 0.67518 0.50379 1.00000
  Ge1 Ge 0.08820 0.75357 0.75606 1.00000
  Ge2 Ge 0.24920 0.91861 0.25220 1.00000
  Ge3 Ge 0.91954 0.25414 0.25250 1.00000
  O1 O 0.04797 0.03406 0.81315 1.00000
  O2 O 0.00941 0.01099 0.18744 1.00000
  O3 O 0.42550 0.82633 0.81201 1.00000
  O4 O 0.83753 0.44757 0.80778 1.00000
  O5 O 0.56403 0.11852 0.18937 1.00000
  O6 O 0.11697 0.56462 0.18719 1.00000
  O7 O 0.69307 0.02501 0.58469 1.00000
  O8 O 0.03379 0.70212 0.59579 1.00000
  O9 O 0.29633 0.96902 0.40585 1.00000
  O10 O 0.97142 0.30727 0.40608 1.00000
  F1 F 0.36017 0.36137 0.58354 1.00000
  F2 F 0.63692 0.62261 0.41033 1.00000
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